N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine

C14H20ClNO2 — CID 113313423

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCC2(CCl)CC2)cc1OC
InChIInChI=1S/C14H20ClNO2/c1-17-12-4-3-11(7-13(12)18-2)8-16-10-14(9-15)5-6-14/h3-4,7,16H,5-6,8-10H2,1-2H3
InChIKeyXKFYHCBRBVGPIF-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.81
Rot. Bonds7

About N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 113313423) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID113313423
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CNCC2(CCl)CC2)cc1OC
InChIInChI=1S/C14H20ClNO2/c1-17-12-4-3-11(7-13(12)18-2)8-16-10-14(9-15)5-6-14/h3-4,7,16H,5-6,8-10H2,1-2H3
InChIKeyXKFYHCBRBVGPIF-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455659
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
CID 115455557
[1-[[(3,4-dimethoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358427
1-[[(3,4-dimethoxyphenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78912471
[1-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479405
1-[3-(difluoromethoxy)-4-methoxyphenyl]-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 103735580
1-(5-chloro-2-methoxyphenyl)-N-[[1-(chloromethyl)cyclopentyl]methyl]methanamine
CID 113294642
3-[[(3,4-dimethoxyphenyl)methylamino]methyl]-2-methyloxolan-3-ol
CID 107268322
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,5-dimethylphenyl)methanamine
CID 115455608
[1-[[(4-methoxy-3-methylsulfanylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 111579392
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
CID 114757611
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine (CID 113313423) is N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CNCC2(CCl)CC2)cc1OC.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is XKFYHCBRBVGPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-17-12-4-3-11(7-13(12)18-2)8-16-10-14(9-15)5-6-14/h3-4,7,16H,5-6,8-10H2,1-2H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 269.77 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 113313423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).